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ENAMINE-ZINC03391092

 MMsINC code: MMs01413549
Type: Tautomer
Formula: C21H25Cl2N3O3S
SMILES:   Clc1cc(NC(=O)C(N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)C)cc(Cl)c1
InChI:   InChI=1/C21H25Cl2N3O3S/c1-14-4-5-20(10-15(14)2)30(28,29)26-8-6-25(7-9-26)16(3)21(27)24-19-12-17(22)11-18(23)13-19/h4-5,10-13,16H,6-9H2,1-3H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.421 g/mol  logS: -6.08523  SlogP: 3.94374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100816  Sterimol/B1: 2.74322  Sterimol/B2: 3.33359  Sterimol/B3: 4.79891
  Sterimol/B4: 7.89433  Sterimol/L: 18.8583 
 
 Surface and Volume Properties
  Accessible surface: 715.504  Positive charged surface: 367.567  Negative charged surface: 347.937  Volume: 413.25
  Hydrophobic surface: 608.169  Hydrophilic surface: 107.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01413548
ENAMINE-ZINC03391092